• Functional Corannulene: Diverse Structures, Enhanced Charge Transport, and Tunable Optoelectronic Properties 

  Sanyal, Somananda; Manna, Arun K.; Pati, Swapan Kumar (Wiley-V C H Verlag Gmbh, 2014)

  Chemical functionalization of various hydrocarbons, such as coronene, corannulene, and so forth, shows good promise in electronics applications because of their tunable optoelectronic properties. By using quantum chemical ...
• Improved catalytic activity of rhodium monolayer modified nickel (110) surface for the methane dehydrogenation reaction: a first-principles study 

  Bothra, Pallavi; Pati, Swapan Kumar (Royal Society of Chemistry, 2014)

  The catalytic activity of pure Ni (110) and single Rh layer deposited Ni (110) surface for the complete dehydrogenation of methane is theoretically investigated by means of gradient-corrected periodic density functional ...
• Effects of edge passivations on the electronic and magnetic properties of zigzag boron-nitride nanoribbons with even and odd-line stone-wales (5-7 pair) defects 

  Yamijala, Sharma S. R. K. C.; Pati, Swapan Kumar (Indian Association Cultivation Science, 2014)

  First-principles spin-polarized calculations have been performed on passivated boron-nitride nanoribbons (BNNRs) with pentagon-heptagon line-defects (PHLDs), also called as Stone-Wales line-defects. Two kinds of PHLDs, ...
• Electronic properties of zigzag, armchair and their hybrid quantum dots of graphene and boron-nitride with and without substitution: A DFT study 

  Yamijala, Sharma S. R. K. C.; Bandyopadhyay, Arkamita; Pati, Swapan Kumar (Elsevier Science Bv, 2014)

  Spin-polarized density functional theory calculations have been performed on armchair graphene quantum dots and boron-nitride quantum dots (AG/BNQDs) and the effect of carbon/boron-nitride sub-stitution on the electronic ...
• Insertion of Line Defect in Nanoribbons of Graphene, Boron Nitride, and Hybrid of Them: An AIMD Study 

  Ghosh, Dibyajyoti; Parida, Prakash; Pati, Swapan Kumar (American Chemical Society, 2014)

  Using constant-temperature ab initio molecular dynamics simulation we demonstrated a way to insert extended line defects (ELDs) at the grain boundary in hybrid graphene and boron nitride nanoribbons (BNCNRs) as well as in ...
• Formation Mechanism and Possible Stereocontrol of Bisphenol A Derivatives: A Computational Study 

  Banerjee, Swastika; Periyasamy, Ganga; Pati, Swapan Kumar (American Chemical Society, 2014)

  Density functional theoretical study elucidates two different pathways for metabolic activation of 2,2'-bis(4-hydroxyphenyl) propane (Bisphenol A; BPA) and consequential formation of 4-methyl-2,4-bis(p-hydroxyphenl)pent-2-ene ...
• Criticality of surface topology for charge-carrier transport characteristics in two-dimensional borocarbonitrides: design principles for an efficient electronic material 

  Banerjee, Swastika; Pati, Swapan Kumar (Royal Society of Chemistry, 2014)

  We have studied the effect of the spatial distribution of B, N and C domains in 2-dimensional borocarbonitrides and its influence on carrier mobility, based on density functional theory coupled with the Boltzmann transport ...
• Computational studies on magnetism and the optical properties of transition metal embedded graphitic carbon nitride sheets 

  Ghosh, Dibyajyoti; Periyasamy, Ganga; Pandey, Bradraj; Pati, Swapan Kumar (Royal Society of Chemistry, 2014)

  Using density functional theory (DFT), we have explored the structural, electronic, magnetic and optical properties of two-dimensional 3d-transition metal (TM)-embedded graphitic carbon nitride (g-C3N4) sheets. g-C3N4 ...
• Structural and Magnetic Properties of a Variety of Transition Metal Incorporated DNA Double Helices 

  Samanta, Pralok K.; Pati, Swapan Kumar (Wiley-V C H Verlag Gmbh, 2014)

  By using density functional theory calculations, the structural, energetic, magnetic, and optical properties for a variety of transition metal (M=Mn, Fe, Co, Ni and Cu) ions incorporated modified-DNA (M-DNA) double helices ...
• Line defects at the heterojunction of hybrid boron nitride-graphene nanoribbons 

  Ghosh, Dibyajyoti; Parida, Prakash; Pati, Swapan Kumar (Royal Society of Chemistry, 2014)

  Using ab initio molecular dynamics (AIMD) simulations, we have explored the structural reconstruction of a special kind of line defect, which is constructed from tetragonal rings and is implanted at the heterojunction of ...
• Possible application of 2D-boron sheets as anode material in lithium ion battery: A DFT and AIMD study 

  Banerjee, Swastika; Periyasamy, Ganga; Pati, Swapan Kumar (Royal Society of Chemistry, 2014)

  Density functional theory (DFT) and ab initio molecular dynamics (AIMD) simulations have been employed to investigate the possibility of 2D boron sheets (BSs) as an anode material in Lithium ion batteries (LIBs). Among ...
• BN-decorated graphene nanoflakes with tunable opto-electronic and charge transport properties 

  Sanyal, Somananda; Manna, Arun K.; Pati, Swapan Kumar (Royal Society of Chemistry, 2014)

  The electronic structures, optical and charge transport properties of various boron-nitrogen (BN) substituted hexagonal graphene nanoflakes (h-GNFs) are investigated with the aim of tailoring the intrinsic properties of ...
• Nitrogen-Doped Graphene Quantum Dots as Possible Substrates to Stabilize Planar Conformer of Au-20 over Its Tetrahedral Conformer: A Systematic DFT Study 

  Yamijala, Sharma S. R. K. C.; Bandyopadhyay, Arkamita; Pati, Swapan Kumar (American Chemical Society, 2014)

  Utilizing the strengths of nitrogen-doped graphene quantum dot (N-GQD) as a substrate, herein, we have shown that one can stabilize the catalytically more active planar Au-20 (P-Au-20) compared with the thermodynamically ...
• Transition Metal Embedded Two-Dimensional C3N4-Graphene Nanocomposite: A Multifunctional Material 

  Ghosh, Dibyajyoti; Periyasamy, Ganga; Pati, Swapan Kumar (American Chemical Society, 2014)

  The lack of intrinsic spin polarization in graphene as well as in its several composites limits their usage as suitable spintronic material. Using long-range dispersion corrected density functional theory, we explore the ...
• A probe for ratiometric near-infrared fluorescence and colorimetric hydrogen sulfide detection and imaging in live cells 

  Maity, Debabrata; Raj, Anand; Samanta, Pralok K.; Karthigeyan, D.; Kundu, Tapas Kumar; Pati, Swapan Kumar; Govindaraju, T. (Royal Society of Chemistry, 2014)

  A ratiometric, near-infrared (NIR), fluorescence and colorimetric probe DNPOCy for hydrogen sulfide (H2S) has been developed. The chemical basis for the operation of the probe is thiolysis of a dinitrophenyl ether, which ...
• A hexanuclear Cu(I) cluster supported by cuprophilic interaction: effects of aromatics on luminescence properties 

  Chakraborty, Anindita; Ramachandran, Krishna Kumar; Yamijala, Sharma S. R. K. C.; Pati, Swapan Kumar; Maji, Tapas Kumar (Royal Society of Chemistry, 2014)

  A hexanuclear Cu(I) cluster {Cu-3(L)(2)}(2) (1) based on a novel tripodal linker (L) has been synthesized. 1 shows intense emission (lambda(max) 560 nm) with lifetime <tau > = 224 ms and quantum yield = 27.6%. The emission ...
• A Thiazole Coumarin (TC) Turn-On Fluorescence Probe for AT-Base Pair Detection and Multipurpose Applications in Different Biological Systems 

  Narayanaswamy, Nagarjun; Kumar, Manoj; Das, Sadhan; Sharma, Rahul; Samanta, Pralok K.; Pati, Swapan Kumar; Dhar, Suman K.; Kundu, Tapas Kumar; Govindaraju, T. (Nature Publishing Group, 2014)

  Sequence-specific recognition of DNA by small turn-on fluorescence probes is a promising tool for bioimaging, bioanalytical and biomedical applications. Here, the authors report a novel cell-permeable and red fluorescent ...
• Luminescent Metal-Organic Complexes of Pyrene or Anthracene Chromophores: Energy Transfer Assisted Amplified Exciplex Emission and Al3+ Sensing 

  Haldar, Ritesh; Prasad, Kornai; Samanta, Pralok Kumar; Pati, Swapan Kumar; Maji, Tapas Kumar (American Chemical Society, 2016)

  Using pyrene and anthracene monocarboxylate chromophores two metal-organic complexes, {[Cd (pma)(2)(o-phen)(2)]center dot 2H(2)O center dot MeOH)}(n) (1) and {Cd-2(mu-H2O)(amc)(4)(o-phen)(2)}(n) (2) (Hpma = pyrene ...
• 2D coordination polymer composed of 1D {Ni-II(mu-O)(mu-H2O)Ni-II}(n) ferromagnetic chains: Modulation of magnetic properties based on dehydration and rehydration 

  Adalikwu, Stephen Adie; Chakraborty, Anindita; Hazra, Arpan; Ghosh, Dibyajyoti; Pati, Swapan Kumar; Maji, Tapas Kumar (Pergamon-Elsevier Science Ltd, 2016)

  Synthesis, single-crystal structure and magnetic properties of a 2D coordination compound [Ni(1,3-ADA) (H2O)](n) (1) is reported which exhibits tunable magnetic behavior based on dehydration-rehydration. 1 shows ferromagnetic ...
• Reversible Polymorphism, Liquid Crystallinity, and Stimuli-Responsive Luminescence in a Bola-amphiphilic pi-System: Structure-Property Correlations Through Nanoindentation and DFT Calculations 

  Roy, Syamantak; Hazra, Arpan; Bandyopadhyay, Arkamita; Raut, Devraj; Madhuri, P. Lakshmi; Rao, D. S. Shankar; Ramamurty, Upadrasta; Pati, Swapan Kumar; Prasad, S. Krishna; Maji, Tapas Kumar (American Chemical Society, 2016)

  We report the design, synthesis, detailed characterization, and analysis of a new multifunctional pi-conjugated bola-amphiphilic chromophore: oligo-(p-phenyleneethynylene)-dicarboxylic acid with dialkoxyoctadecyl side ...

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